butyl N-[2-[[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoyl]amino]phenyl]sulfonylcarbamate

C28H24F3N3O5S2 — CID 142263832

IUPACbutyl N-[2-[[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoyl]amino]phenyl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C28H24F3N3O5S2/c1-2-3-16-39-27(36)34-41(37,38)24-7-5-4-6-22(24)32-25(35)19-8-10-20(11-9-19)26-33-23(17-40-26)18-12-14-21(15-13-18)28(29,30)31/h4-15,17H,2-3,16H2,1H3,(H,32,35)(H,34,36)
InChIKeyDGLYJDDMEYISIQ-UHFFFAOYSA-N
MW603.64 g/mol
LogP6.96
Rot. Bonds9

About butyl N-[2-[[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoyl]amino]phenyl]sulfonylcarbamate

butyl N-[2-[[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoyl]amino]phenyl]sulfonylcarbamate (PubChem CID 142263832) has the molecular formula C28H24F3N3O5S2 and a molecular weight of 603.64 g/mol. Its IUPAC name is butyl N-[2-[[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoyl]amino]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Namebutyl N-[2-[[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoyl]amino]phenyl]sulfonylcarbamate
PubChem CID142263832
Molecular FormulaC28H24F3N3O5S2
Molecular Weight603.64 g/mol
Exact Mass603.11
IUPAC Namebutyl N-[2-[[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoyl]amino]phenyl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C28H24F3N3O5S2/c1-2-3-16-39-27(36)34-41(37,38)24-7-5-4-6-22(24)32-25(35)19-8-10-20(11-9-19)26-33-23(17-40-26)18-12-14-21(15-13-18)28(29,30)31/h4-15,17H,2-3,16H2,1H3,(H,32,35)(H,34,36)
InChIKeyDGLYJDDMEYISIQ-UHFFFAOYSA-N
XLogP6.96
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.64
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(hexanoylsulfamoyl)phenyl]-6-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 142263841
N-butylsulfonyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoyl]amino]benzamide
CID 142263808
butyl N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]carbamate
CID 108739666
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4680949
N-[2-(hexanoylsulfamoyl)phenyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide
CID 10303046
N-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]dodecanamide
CID 154638092
4-pentoxy-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 4114659
N-[2-[ethyl(phenyl)sulfamoyl]phenyl]-4-(trifluoromethyl)benzamide
CID 108797110
2-octyl-N-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]dodecanamide
CID 175070160
4-ethoxy-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 54774049
N-methyl-4-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 1483692
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 7948246

Frequently Asked Questions

What is the IUPAC name of butyl N-[2-[[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoyl]amino]phenyl]sulfonylcarbamate?
The IUPAC name of butyl N-[2-[[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoyl]amino]phenyl]sulfonylcarbamate (CID 142263832) is butyl N-[2-[[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoyl]amino]phenyl]sulfonylcarbamate.
What is the SMILES notation for butyl N-[2-[[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoyl]amino]phenyl]sulfonylcarbamate?
The canonical SMILES for butyl N-[2-[[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoyl]amino]phenyl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1.
What is the InChIKey of butyl N-[2-[[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoyl]amino]phenyl]sulfonylcarbamate?
The InChIKey is DGLYJDDMEYISIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O5S2/c1-2-3-16-39-27(36)34-41(37,38)24-7-5-4-6-22(24)32-25(35)19-8-10-20(11-9-19)26-33-23(17-40-26)18-12-14-21(15-13-18)28(29,30)31/h4-15,17H,2-3,16H2,1H3,(H,32,35)(H,34,36).
What are the key properties of butyl N-[2-[[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoyl]amino]phenyl]sulfonylcarbamate?
butyl N-[2-[[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoyl]amino]phenyl]sulfonylcarbamate has a molecular weight of 603.64 g/mol, XLogP of 6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-[[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoyl]amino]phenyl]sulfonylcarbamate is sourced from PubChem (CID 142263832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).